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cs.LG2026
Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design
Kangyu Zheng, Kai Zhang, Jiale Tan +7
Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. Whi…
cs.LG2024
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design
Dannong Wang, Jintai Chen, Yingzhou Lu +5
Synthesizable molecular design (also known as synthesizable molecular optimization) is a fundamental problem in drug discovery, and involves designing novel molecular structures to…